Plectranthol A

Details

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Internal ID 0d81df3c-7d22-46da-b071-a5d8df6be60b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1S,10aS)-5,6-dihydroxy-1,10a-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate
SMILES (Canonical) CC(C)C1=C(C(=C2C3=CCCC(C3(C=CC2=C1)C)(C)COC(=O)C4=CC(=C(C=C4)O)O)O)O
SMILES (Isomeric) CC(C)C1=C(C(=C2C3=CCC[C@]([C@]3(C=CC2=C1)C)(C)COC(=O)C4=CC(=C(C=C4)O)O)O)O
InChI InChI=1S/C27H30O6/c1-15(2)18-12-16-9-11-27(4)19(22(16)24(31)23(18)30)6-5-10-26(27,3)14-33-25(32)17-7-8-20(28)21(29)13-17/h6-9,11-13,15,28-31H,5,10,14H2,1-4H3/t26-,27+/m1/s1
InChI Key VIWAYXHMGDZRSR-SXOMAYOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H30O6
Molecular Weight 450.50 g/mol
Exact Mass 450.20423867 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEBI:66763
Q27135391
[(1S,10aS)-5,6-dihydroxy-1,10a-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate

2D Structure

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2D Structure of Plectranthol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 - 0.5779 57.79%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.9026 90.26%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.8523 85.23%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.6815 68.15%
P-glycoprotein substrate - 0.5955 59.55%
CYP3A4 substrate + 0.6473 64.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8290 82.90%
CYP3A4 inhibition - 0.8013 80.13%
CYP2C9 inhibition + 0.5666 56.66%
CYP2C19 inhibition - 0.5214 52.14%
CYP2D6 inhibition - 0.7700 77.00%
CYP1A2 inhibition + 0.7198 71.98%
CYP2C8 inhibition + 0.7866 78.66%
CYP inhibitory promiscuity - 0.5904 59.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6214 62.14%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.8672 86.72%
Skin irritation - 0.7447 74.47%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8015 80.15%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5567 55.67%
skin sensitisation - 0.7594 75.94%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9235 92.35%
Acute Oral Toxicity (c) III 0.6092 60.92%
Estrogen receptor binding + 0.8063 80.63%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.7425 74.25%
Glucocorticoid receptor binding + 0.7992 79.92%
Aromatase binding + 0.8405 84.05%
PPAR gamma + 0.7060 70.60%
Honey bee toxicity - 0.8334 83.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL4208 P20618 Proteasome component C5 95.01% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.09% 91.49%
CHEMBL2581 P07339 Cathepsin D 93.82% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.99% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.72% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.26% 95.89%
CHEMBL236 P41143 Delta opioid receptor 85.70% 99.35%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.30% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.71% 93.99%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.54% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.82% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.88% 85.30%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.53% 97.25%
CHEMBL2535 P11166 Glucose transporter 80.48% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Plectranthus verticillatus

Cross-Links

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PubChem 10366500
NPASS NPC201776
LOTUS LTS0058318
wikiData Q27135391